Information card for entry 1564693

Structure parameters

• Formula: C23 H16 Cl2 O3 S
• Calculated formula: C23 H16 Cl2 O3 S
• SMILES: c1(S(=O)(=O)/C(=C/c2ccc(cc2)C=O)C(=C)c2ccc(Cl)cc2)ccc(Cl)cc1
• Title of publication: Regiodivergent Sulfonylarylations of 1,3-Enynes via Nickel/Photoredox Dual Catalysis
• Authors of publication: Chen, Ya; Zhu, Kun; Huang, Qingqin; Lu, Yixin
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.3445 ± 0.0005 Å
• b: 7.543 ± 0.0005 Å
• c: 18.6349 ± 0.0012 Å
• α: 97.717 ± 0.002°
• β: 95.887 ± 0.002°
• γ: 105.087 ± 0.002°
• Cell volume: 977.5 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No